methyl 1-[(3R,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-cyclopentylpyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 480874
• 分子式: C22H28ClN5O3
• 平均质量: 445.94242
• 单一同位素质量: 445.18806746
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C1CCCC1)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCCc1cccc(c1)Cl)C1CCCC1
• InChI: InChI=1S/C22H28ClN5O3/c1-31-22(30)19-14-28(26-25-19)18-12-20(27(13-18)17-7-2-3-8-17)21(29)24-10-9-15-5-4-6-16(23)11-15/h4-6,11,14,17-18,20H,2-3,7-10,12-13H2,1H3,(H,24,29)/t18-,20+/m1/s1
• InChIKey: FDANNCCXWMLOTA-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-cyclopentylpyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-cyclopentylpyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-5-({[2-(3-chlorophenyl)ethyl]amino}carbonyl)-1-cyclopentyl-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.40874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8676346
• LogD (pH = 7.4): 2.6205776
• Log P: 3.2549577
• 摩尔折射率: 128.6918 cm^3
• 极化性: 45.577988 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.95
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7